3-(4-ethoxyphenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

C23H23N3O2S2 — CID 20858021

IUPAC3-(4-ethoxyphenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCCOc1ccc(N2CSC3=C(C#N)C(c4ccc(SC)cc4)CC(=O)N3C2)cc1
InChIInChI=1S/C23H23N3O2S2/c1-3-28-18-8-6-17(7-9-18)25-14-26-22(27)12-20(21(13-24)23(26)30-15-25)16-4-10-19(29-2)11-5-16/h4-11,20H,3,12,14-15H2,1-2H3
InChIKeySYBCHRJYVHXVMW-UHFFFAOYSA-N
MW437.59 g/mol
LogP5.03
Rot. Bonds5

About 3-(4-ethoxyphenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile

3-(4-ethoxyphenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (PubChem CID 20858021) has the molecular formula C23H23N3O2S2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
PubChem CID20858021
Molecular FormulaC23H23N3O2S2
Molecular Weight437.59 g/mol
Exact Mass437.12
IUPAC Name3-(4-ethoxyphenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
SMILESCCOc1ccc(N2CSC3=C(C#N)C(c4ccc(SC)cc4)CC(=O)N3C2)cc1
InChIInChI=1S/C23H23N3O2S2/c1-3-28-18-8-6-17(7-9-18)25-14-26-22(27)12-20(21(13-24)23(26)30-15-25)16-4-10-19(29-2)11-5-16/h4-11,20H,3,12,14-15H2,1-2H3
InChIKeySYBCHRJYVHXVMW-UHFFFAOYSA-N
XLogP5.03
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-(4-Methoxyphenyl)-6-oxo-8-thiophen-2-yl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 667173
3-(2-Methoxyphenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 3160888
3-(2-fluorophenyl)-8-(3-methoxyphenyl)-6-oxo-3,4,7,8-tetrahydro-2H,6H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 4890630
8-[4-(benzyloxy)-3-methoxyphenyl]-3-(4-methoxyphenyl)-6-oxo-3,4,7,8-tetrahydro-2H,6H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 20858022
8-(2-Chlorophenyl)-3-(4-ethoxyphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 5309663
8-[3-(benzyloxy)phenyl]-3-(2-ethoxyphenyl)-6-oxo-3,4,7,8-tetrahydro-2H,6H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 24325050
8-[4-(benzyloxy)phenyl]-3-(4-butylphenyl)-6-oxo-3,4,7,8-tetrahydro-2H,6H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 24325063
8-(2-chloro-6-fluorophenyl)-3-(4-methoxyphenyl)-6-oxo-3,4,7,8-tetrahydro-2H,6H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 4891857
3-[4-(2-hydroxyethyl)phenyl]-8-(4-methoxyphenyl)-6-oxo-3,4,7,8-tetrahydro-2H,6H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 23604575
8-[3-(benzyloxy)phenyl]-3-(4-ethylphenyl)-6-oxo-3,4,7,8-tetrahydro-2H,6H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 24325044
3,8-bis(4-ethoxyphenyl)-6-oxo-3,4,7,8-tetrahydro-2H,6H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 23604580
8-(3-methoxyphenyl)-3-(4-methoxyphenyl)-6-oxo-3,4,7,8-tetrahydro-2H,6H-pyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 3160873

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The IUPAC name of 3-(4-ethoxyphenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile (CID 20858021) is 3-(4-ethoxyphenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile.
What is the SMILES notation for 3-(4-ethoxyphenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The canonical SMILES for 3-(4-ethoxyphenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is CCOc1ccc(N2CSC3=C(C#N)C(c4ccc(SC)cc4)CC(=O)N3C2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
The InChIKey is SYBCHRJYVHXVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S2/c1-3-28-18-8-6-17(7-9-18)25-14-26-22(27)12-20(21(13-24)23(26)30-15-25)16-4-10-19(29-2)11-5-16/h4-11,20H,3,12,14-15H2,1-2H3.
What are the key properties of 3-(4-ethoxyphenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile?
3-(4-ethoxyphenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile has a molecular weight of 437.59 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-8-(4-methylsulfanylphenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile is sourced from PubChem (CID 20858021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).